(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione

C14H12N4O5 — CID 90336474

IUPAC(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
SMILES[2H][C@]1(n2c(C)nc3cccc([N+](=O)[O-])c3c2=O)CCC(=O)NC1=O
InChIInChI=1S/C14H12N4O5/c1-7-15-8-3-2-4-9(18(22)23)12(8)14(21)17(7)10-5-6-11(19)16-13(10)20/h2-4,10H,5-6H2,1H3,(H,16,19,20)/t10-/m0/s1/i10D
InChIKeyKHEXQYOPAOPUQQ-FBNINOPRSA-N
MW317.28 g/mol
LogP0.59
Rot. Bonds2

About (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione

(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione (PubChem CID 90336474) has the molecular formula C14H12N4O5 and a molecular weight of 317.28 g/mol. Its IUPAC name is (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
PubChem CID90336474
Molecular FormulaC14H12N4O5
Molecular Weight317.28 g/mol
Exact Mass317.09
IUPAC Name(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
SMILES[2H][C@]1(n2c(C)nc3cccc([N+](=O)[O-])c3c2=O)CCC(=O)NC1=O
InChIInChI=1S/C14H12N4O5/c1-7-15-8-3-2-4-9(18(22)23)12(8)14(21)17(7)10-5-6-11(19)16-13(10)20/h2-4,10H,5-6H2,1H3,(H,16,19,20)/t10-/m0/s1/i10D
InChIKeyKHEXQYOPAOPUQQ-FBNINOPRSA-N
XLogP0.59
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione (CID 90336474) is (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione is [2H][C@]1(n2c(C)nc3cccc([N+](=O)[O-])c3c2=O)CCC(=O)NC1=O.
What is the InChIKey of (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The InChIKey is KHEXQYOPAOPUQQ-FBNINOPRSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-7-15-8-3-2-4-9(18(22)23)12(8)14(21)17(7)10-5-6-11(19)16-13(10)20/h2-4,10H,5-6H2,1H3,(H,16,19,20)/t10-/m0/s1/i10D.
What are the key properties of (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione has a molecular weight of 317.28 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione is sourced from PubChem (CID 90336474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).